Name: OMat24 train aimd from PBE 3000 nvt
License: CC-BY-4.0

Dataset

OMat24_train_aimd_from_PBE_3000_nvt

Download Original Data Files 32.0 GB

Download Dataset Parquet Files 13.8 GB

Download Dataset XYZ Files 20.9 GB

Find on Hugging Face 🤗

View the Meta family of datasets View the OMat24 family of datasets

Species content of dataset

Name :

OMat24_train_aimd_from_PBE_3000_nvt

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi

Description :

The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in sub-datasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.

DOI :

https://doi.org/10.60732/105da475 https://commons.datacite.org/doi.org/10.60732/105da475

Cite As :

Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. "OMat24 train aimd from PBE 3000 nvt." ColabFit, 2025. https://doi.org/10.60732/105da475.

ColabFit ID :

DS_fi9ozets1s5f_0

Extended ID :

OMat24_train_aimd_from_PBE_3000_nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_fi9ozets1s5f_0

Date Added :

2025-02-25

License :

CC-BY-4.0

Downloads :

199

Num. Configurations :

7,839,846

Num. Atoms :

530,963,613

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.02%) Ag (1.92%) Al (1.98%) As (1.67%) Au (2.08%) B (0.82%) Ba (1.3%) Be (1.17%) Bi (1.25%) Br (1.97%) C (0.83%) Ca (1.34%) Cd (1.99%) Ce (0.1%) Cl (2.0%) Co (0.59%) Cr (0.47%) Cs (0.89%) Cu (1.25%) Dy (1.03%) Er (0.92%) Eu (0.01%) F (1.25%) Fe (0.44%) Ga (1.59%) Gd (0.02%) Ge (1.09%) H (1.3%) He (0.0%) Hf (0.67%) Hg (2.02%) Ho (0.94%) I (1.49%) In (1.9%) Ir (1.16%) K (1.34%) La (1.39%) Li (2.31%) Lu (0.16%) Mg (2.11%) Mn (0.56%) Mo (0.64%) N (1.39%) Na (1.37%) Nb (0.48%) Nd (1.15%) Ni (0.92%) Np (0.07%) O (3.37%) Os (0.66%) P (1.78%) Pa (0.25%) Pb (1.53%) Pd (2.09%) Pm (1.3%) Pr (1.19%) Pt (1.8%) Pu (0.1%) Rb (1.05%) Re (0.5%) Rh (1.24%) Ru (0.79%) S (2.25%) Sb (1.82%) Sc (1.22%) Se (2.72%) Si (1.7%) Sm (1.14%) Sn (1.34%) Sr (1.21%) Ta (0.8%) Tb (1.1%) Tc (0.68%) Te (2.41%) Th (0.57%) Ti (0.58%) Tl (2.01%) Tm (1.04%) U (0.09%) V (0.39%) W (0.62%) Xe (0.0%) Y (1.42%) Yb (0.01%) Zn (1.83%) Zr (1.02%)

Methods :

DFT-PBE+U

Software :

VASP

Publication Link :

https://doi.org/10.48550/arXiv.2410.12771

Data Source Link :

https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: OMat24_train_aimd_from_PBE_3000_nvt Extended ID: OMat24_train_aimd_from_PBE_3000_nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_fi9ozets1s5f_0 Description: The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in sub-datasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets. Authors: Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. Lawrence Zitnick Zachary W. Ulissi DOI: 10.60732/105da475 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (1.02%) Ag (1.92%) Al (1.98%) As (1.67%) Au (2.08%) B (0.82%) Ba (1.3%) Be (1.17%) Bi (1.25%) Br (1.97%) C (0.83%) Ca (1.34%) Cd (1.99%) Ce (0.1%) Cl (2.0%) Co (0.59%) Cr (0.47%) Cs (0.89%) Cu (1.25%) Dy (1.03%) Er (0.92%) Eu (0.01%) F (1.25%) Fe (0.44%) Ga (1.59%) Gd (0.02%) Ge (1.09%) H (1.3%) He (0.0%) Hf (0.67%) Hg (2.02%) Ho (0.94%) I (1.49%) In (1.9%) Ir (1.16%) K (1.34%) La (1.39%) Li (2.31%) Lu (0.16%) Mg (2.11%) Mn (0.56%) Mo (0.64%) N (1.39%) Na (1.37%) Nb (0.48%) Nd (1.15%) Ni (0.92%) Np (0.07%) O (3.37%) Os (0.66%) P (1.78%) Pa (0.25%) Pb (1.53%) Pd (2.09%) Pm (1.3%) Pr (1.19%) Pt (1.8%) Pu (0.1%) Rb (1.05%) Re (0.5%) Rh (1.24%) Ru (0.79%) S (2.25%) Sb (1.82%) Sc (1.22%) Se (2.72%) Si (1.7%) Sm (1.14%) Sn (1.34%) Sr (1.21%) Ta (0.8%) Tb (1.1%) Tc (0.68%) Te (2.41%) Th (0.57%) Ti (0.58%) Tl (2.01%) Tm (1.04%) U (0.09%) V (0.39%) W (0.62%) Xe (0.0%) Y (1.42%) Yb (0.01%) Zn (1.83%) Zr (1.02%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 7,839,846 Number of Atoms: 530,963,613 Publication Link: https://doi.org/10.48550/arXiv.2410.12771 Data Source Link: https://fair-chem.github.io/inorganic_materials/datasets/omat24.html Other Links: https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

Dataset viewer powered by Hugging Face

Report an issue with this dataset

Related Datasets

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.